Geometry & MOs

Info

ID:	166898
PubChem CID:	74751118
Reduced:	FO2N3C26H27 (1)
Stoich.:	AB2C3D26E27 (1)
Weight, g/mol:	459.152458
ΔH_f, kcal/mol:	-52.63
Dipole, Da:	5.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.968736
Charge, e:	1

Chem-info

IUPAC name:

2-[2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

Drug info:

PubChemData

Smile

C1C[NH+](CCC1C(=O)NC2=CC=CC=C2)C(C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)F

DOS

IR

Vibrations